(1R,9aR)-1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 554615
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: n1(C2CN(C2)C[C@]2([C@@H]3N(CCC2)CCCC3)O)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H30N4O/c1-14-10-15(2)22(19-14)16-11-20(12-16)13-18(23)7-5-9-21-8-4-3-6-17(18)21/h10,16-17,23H,3-9,11-13H2,1-2H3/t17-,18-/m1/s1
• InChIKey: ZFMPELICRAWOSJ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.830387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9617884
• LogD (pH = 7.4): -0.9940028
• Log P: 1.266933
• 摩尔折射率: 103.6473 cm^3
• 极化性: 36.00538 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.19
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 3